REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1juq_1_A DATA FIRST_RESID 7 DATA SEQUENCE ESLESWLNKA TNPSNRQEDW EYIIGFCDQI NKELEGPQIA VRLLAHKIQS DATA SEQUENCE PQEWEALQAL TVLEACXKNC GRRFHNEVGK FRFLNELIKV VSPKYLGDRV DATA SEQUENCE SEKVKTKVIE LLYSWTXALP EEAKIKDAYH XLKRQGIVQS DPPIPVDRTL DATA SEQUENCE I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.541 176.600 -0.099 0.000 1.382 7 E CA 0.000 56.247 56.400 -0.256 0.000 0.976 7 E CB 0.000 29.338 29.700 -0.604 0.000 0.812 8 S N -0.058 115.594 115.700 -0.079 0.000 2.645 8 S HA 0.328 4.799 4.470 0.000 0.000 0.266 8 S C 1.395 176.122 174.600 0.212 0.000 1.258 8 S CA -0.714 57.528 58.200 0.071 0.000 0.990 8 S CB 0.608 63.831 63.200 0.037 0.000 0.967 8 S HN 0.564 nan 8.310 nan 0.000 0.556 9 L N 1.029 122.418 121.223 0.278 0.000 1.971 9 L HA -0.187 4.153 4.340 0.000 0.000 0.215 9 L C 2.996 180.123 176.870 0.430 0.000 1.072 9 L CA 1.965 57.069 54.840 0.439 0.000 0.758 9 L CB -0.910 41.337 42.059 0.313 0.000 0.889 9 L HN 0.827 nan 8.230 nan 0.000 0.433 10 E N -0.253 120.084 120.200 0.227 0.000 2.118 10 E HA -0.248 4.102 4.350 0.000 0.000 0.195 10 E C 2.157 178.790 176.600 0.054 0.000 0.992 10 E CA 1.646 58.117 56.400 0.119 0.000 0.804 10 E CB -0.745 28.995 29.700 0.066 0.000 0.741 10 E HN 0.428 nan 8.360 nan 0.000 0.458 11 S N 0.257 115.972 115.700 0.025 0.000 2.353 11 S HA -0.174 4.297 4.470 0.000 0.000 0.222 11 S C 1.790 176.337 174.600 -0.088 0.000 1.035 11 S CA 1.554 59.691 58.200 -0.105 0.000 1.025 11 S CB -0.572 62.490 63.200 -0.230 0.000 0.902 11 S HN 0.527 nan 8.310 nan 0.000 0.440 12 W N 0.764 122.106 121.300 0.069 0.000 2.355 12 W HA -0.027 4.633 4.660 0.000 0.000 0.309 12 W C 2.313 178.784 176.519 -0.080 0.000 1.206 12 W CA 0.455 57.857 57.345 0.096 0.000 1.284 12 W CB -0.649 28.990 29.460 0.300 0.000 1.145 12 W HN 0.321 nan 8.180 nan 0.000 0.502 13 L N 1.192 122.434 121.223 0.032 0.000 2.017 13 L HA -0.247 4.093 4.340 0.000 0.000 0.208 13 L C 1.946 178.677 176.870 -0.231 0.000 1.073 13 L CA 1.935 56.539 54.840 -0.392 0.000 0.745 13 L CB -1.179 40.526 42.059 -0.589 0.000 0.894 13 L HN -0.059 nan 8.230 nan 0.000 0.432 14 N N -0.023 118.590 118.700 -0.145 0.000 2.094 14 N HA -0.218 4.522 4.740 0.000 0.000 0.191 14 N C 1.754 177.140 175.510 -0.206 0.000 1.023 14 N CA 1.595 54.556 53.050 -0.148 0.000 0.857 14 N CB -0.212 38.209 38.487 -0.109 0.000 1.013 14 N HN 0.475 nan 8.380 nan 0.000 0.426 15 K N 0.422 120.661 120.400 -0.268 0.000 2.116 15 K HA 0.136 4.456 4.320 0.000 0.000 0.203 15 K C 1.909 178.275 176.600 -0.390 0.000 1.052 15 K CA 0.927 56.927 56.287 -0.479 0.000 0.952 15 K CB -0.009 31.936 32.500 -0.925 0.000 0.729 15 K HN 0.100 nan 8.250 nan 0.000 0.446 16 A N 1.228 123.923 122.820 -0.209 0.000 2.168 16 A HA -0.074 4.246 4.320 0.000 0.000 0.215 16 A C 1.759 179.185 177.584 -0.264 0.000 1.152 16 A CA 1.591 53.550 52.037 -0.130 0.000 0.716 16 A CB -0.369 18.572 19.000 -0.098 0.000 0.794 16 A HN 0.410 nan 8.150 nan 0.000 0.465 17 T N -3.653 110.732 114.554 -0.282 0.000 3.170 17 T HA 0.150 4.500 4.350 0.000 0.000 0.288 17 T C 0.226 174.754 174.700 -0.287 0.000 0.992 17 T CA -0.395 61.510 62.100 -0.325 0.000 0.909 17 T CB -0.536 68.163 68.868 -0.281 0.000 1.133 17 T HN 0.222 nan 8.240 nan 0.000 0.530 18 N N 3.255 121.815 118.700 -0.233 0.000 2.411 18 N HA 0.070 4.810 4.740 0.000 0.000 0.265 18 N C -1.895 173.546 175.510 -0.116 0.000 1.266 18 N CA -1.206 51.753 53.050 -0.153 0.000 0.889 18 N CB 1.532 39.943 38.487 -0.127 0.000 1.069 18 N HN 0.067 nan 8.380 nan 0.000 0.476 19 P HA -0.016 nan 4.420 nan 0.000 0.228 19 P C 0.637 178.076 177.300 0.232 0.000 1.151 19 P CA 0.888 64.048 63.100 0.100 0.000 0.770 19 P CB 0.371 32.112 31.700 0.069 0.000 0.786 20 S N -1.830 113.949 115.700 0.131 0.000 2.458 20 S HA 0.023 4.494 4.470 0.000 0.000 0.223 20 S C 0.827 175.540 174.600 0.189 0.000 1.019 20 S CA 0.008 58.287 58.200 0.132 0.000 0.937 20 S CB -0.766 62.471 63.200 0.062 0.000 0.788 20 S HN 0.232 nan 8.310 nan 0.000 0.511 21 N N 2.298 121.121 118.700 0.205 0.000 2.151 21 N HA -0.046 4.694 4.740 0.000 0.000 0.265 21 N C 0.779 176.519 175.510 0.382 0.000 1.254 21 N CA 0.422 53.626 53.050 0.258 0.000 0.823 21 N CB 0.294 38.900 38.487 0.200 0.000 1.061 21 N HN 0.362 nan 8.380 nan 0.000 0.472 22 R N 0.766 121.409 120.500 0.238 0.000 2.240 22 R HA -0.017 4.323 4.340 0.000 0.000 0.203 22 R C 0.409 176.821 176.300 0.186 0.000 1.011 22 R CA 0.731 56.923 56.100 0.153 0.000 1.007 22 R CB 0.170 30.526 30.300 0.093 0.000 0.911 22 R HN 0.742 nan 8.270 nan 0.000 0.468 23 Q N -0.576 119.411 119.800 0.311 0.000 2.738 23 Q HA 0.266 4.606 4.340 0.000 0.000 0.301 23 Q C -1.555 174.661 176.000 0.359 0.000 0.901 23 Q CA -0.951 55.064 55.803 0.354 0.000 0.756 23 Q CB 0.994 29.861 28.738 0.214 0.000 1.463 23 Q HN -0.102 nan 8.270 nan 0.000 0.432 24 E N 0.801 121.181 120.200 0.300 0.000 2.376 24 E HA 0.103 4.454 4.350 0.000 0.000 0.266 24 E C -1.011 175.616 176.600 0.045 0.000 1.009 24 E CA 0.143 56.574 56.400 0.051 0.000 0.902 24 E CB 0.408 30.093 29.700 -0.025 0.000 0.972 24 E HN 0.280 nan 8.360 nan 0.000 0.439 25 D N 3.254 123.637 120.400 -0.029 0.000 2.505 25 D HA 0.083 4.723 4.640 0.000 0.000 0.242 25 D C -0.129 176.156 176.300 -0.025 0.000 1.136 25 D CA -0.284 53.763 54.000 0.078 0.000 0.954 25 D CB 0.018 41.002 40.800 0.307 0.000 1.002 25 D HN 0.522 nan 8.370 nan 0.000 0.512 26 W N 1.043 122.354 121.300 0.018 0.000 2.560 26 W HA -0.082 4.578 4.660 0.000 0.000 0.252 26 W C 1.682 178.154 176.519 -0.079 0.000 1.242 26 W CA 0.305 57.641 57.345 -0.016 0.000 1.242 26 W CB -0.040 29.410 29.460 -0.016 0.000 1.136 26 W HN 0.378 nan 8.180 nan 0.000 0.625 27 E N -0.952 119.237 120.200 -0.018 0.000 2.028 27 E HA -0.217 4.134 4.350 0.000 0.000 0.191 27 E C 1.534 178.005 176.600 -0.214 0.000 0.988 27 E CA 1.490 57.770 56.400 -0.200 0.000 0.799 27 E CB -0.673 28.745 29.700 -0.469 0.000 0.755 27 E HN 0.387 nan 8.360 nan 0.000 0.447 28 Y N 0.684 121.055 120.300 0.119 0.000 2.395 28 Y HA 0.021 4.571 4.550 0.000 0.000 0.293 28 Y C 2.116 178.010 175.900 -0.008 0.000 1.123 28 Y CA 0.280 58.487 58.100 0.179 0.000 1.227 28 Y CB -0.292 38.327 38.460 0.266 0.000 1.012 28 Y HN -0.011 nan 8.280 nan 0.000 0.552 29 I N -0.343 120.254 120.570 0.044 0.000 2.142 29 I HA -0.290 3.880 4.170 0.000 0.000 0.240 29 I C 1.963 178.079 176.117 -0.002 0.000 1.078 29 I CA 1.190 62.460 61.300 -0.049 0.000 1.343 29 I CB -0.344 37.471 38.000 -0.307 0.000 1.046 29 I HN 0.177 nan 8.210 nan 0.000 0.405 30 I N 1.002 121.571 120.570 -0.001 0.000 2.315 30 I HA -0.165 4.005 4.170 0.000 0.000 0.248 30 I C 2.709 178.657 176.117 -0.281 0.000 1.117 30 I CA 1.674 62.935 61.300 -0.064 0.000 1.404 30 I CB -1.954 36.034 38.000 -0.020 0.000 1.071 30 I HN 0.245 nan 8.210 nan 0.000 0.419 31 G N 0.282 108.777 108.800 -0.508 0.000 2.422 31 G HA2 -0.313 3.647 3.960 0.000 0.000 0.218 31 G HA3 -0.313 3.647 3.960 0.000 0.000 0.218 31 G C 1.675 175.835 174.900 -1.234 0.000 1.146 31 G CA 0.341 44.719 45.100 -1.203 0.000 0.769 31 G HN 0.314 nan 8.290 nan 0.000 0.547 32 F N 1.260 120.741 119.950 -0.782 0.000 2.146 32 F HA -0.064 4.464 4.527 0.000 0.000 0.298 32 F C 2.651 178.265 175.800 -0.311 0.000 1.096 32 F CA 0.857 58.623 58.000 -0.389 0.000 1.275 32 F CB -0.551 38.383 39.000 -0.111 0.000 1.008 32 F HN 0.197 nan 8.300 nan 0.000 0.480 33 C N 0.744 119.844 119.300 -0.332 0.000 2.436 33 C HA -0.182 4.278 4.460 0.000 0.000 0.277 33 C C 2.532 177.301 174.990 -0.368 0.000 1.241 33 C CA 1.332 60.120 59.018 -0.384 0.000 1.721 33 C CB -1.095 26.508 27.740 -0.227 0.000 2.043 33 C HN 0.477 nan 8.230 nan 0.000 0.472 34 D N 0.057 120.266 120.400 -0.319 0.000 2.178 34 D HA -0.136 4.504 4.640 0.000 0.000 0.201 34 D C 2.107 178.267 176.300 -0.233 0.000 0.980 34 D CA 1.223 55.075 54.000 -0.246 0.000 0.842 34 D CB -0.527 40.145 40.800 -0.213 0.000 0.948 34 D HN 0.490 nan 8.370 nan 0.000 0.472 35 Q N 0.963 120.583 119.800 -0.300 0.000 2.020 35 Q HA -0.093 4.247 4.340 0.000 0.000 0.202 35 Q C 2.223 178.102 176.000 -0.202 0.000 0.982 35 Q CA 1.088 56.786 55.803 -0.174 0.000 0.838 35 Q CB -0.448 28.228 28.738 -0.103 0.000 0.899 35 Q HN 0.302 nan 8.270 nan 0.000 0.423 36 I N 0.846 121.198 120.570 -0.362 0.000 2.248 36 I HA -0.318 3.853 4.170 0.000 0.000 0.248 36 I C 1.450 177.444 176.117 -0.205 0.000 1.107 36 I CA 1.197 62.300 61.300 -0.328 0.000 1.373 36 I CB -0.470 37.239 38.000 -0.484 0.000 1.055 36 I HN 0.289 nan 8.210 nan 0.000 0.418 37 N N 0.601 119.178 118.700 -0.205 0.000 2.512 37 N HA -0.094 4.646 4.740 0.000 0.000 0.183 37 N C 1.610 177.058 175.510 -0.102 0.000 1.073 37 N CA 0.791 53.752 53.050 -0.147 0.000 0.911 37 N CB 0.008 38.405 38.487 -0.151 0.000 0.964 37 N HN 0.390 nan 8.380 nan 0.000 0.447 38 K N 0.822 121.168 120.400 -0.091 0.000 2.121 38 K HA 0.101 4.421 4.320 0.000 0.000 0.203 38 K C 0.424 176.999 176.600 -0.041 0.000 1.041 38 K CA 0.310 56.566 56.287 -0.053 0.000 0.969 38 K CB -0.202 32.280 32.500 -0.031 0.000 0.799 38 K HN 0.122 nan 8.250 nan 0.000 0.456 39 E N 2.117 122.291 120.200 -0.043 0.000 2.465 39 E HA -0.104 4.247 4.350 0.000 0.000 0.260 39 E C 1.154 177.734 176.600 -0.033 0.000 0.980 39 E CA 0.015 56.398 56.400 -0.029 0.000 0.927 39 E CB 0.646 30.329 29.700 -0.027 0.000 0.934 39 E HN -0.032 nan 8.360 nan 0.000 0.459 40 L N 3.228 124.437 121.223 -0.023 0.000 2.275 40 L HA -0.123 4.217 4.340 0.000 0.000 0.215 40 L C 0.940 177.795 176.870 -0.025 0.000 1.119 40 L CA 1.800 56.625 54.840 -0.024 0.000 0.790 40 L CB 0.051 42.099 42.059 -0.017 0.000 0.919 40 L HN 0.468 nan 8.230 nan 0.000 0.443 41 E N -1.742 118.446 120.200 -0.020 0.000 2.869 41 E HA 0.197 4.547 4.350 0.000 0.000 0.207 41 E C 1.555 178.145 176.600 -0.017 0.000 0.986 41 E CA 0.415 56.805 56.400 -0.017 0.000 1.131 41 E CB 0.234 29.930 29.700 -0.008 0.000 1.098 41 E HN 0.452 nan 8.360 nan 0.000 0.459 42 G N 2.555 111.336 108.800 -0.031 0.000 2.433 42 G HA2 -0.188 3.772 3.960 0.000 0.000 0.216 42 G HA3 -0.188 3.772 3.960 0.000 0.000 0.216 42 G C -0.884 174.006 174.900 -0.017 0.000 1.186 42 G CA 0.630 45.701 45.100 -0.049 0.000 0.779 42 G HN 0.203 nan 8.290 nan 0.000 0.543 43 P HA -0.109 nan 4.420 nan 0.000 0.211 43 P C 1.854 179.127 177.300 -0.045 0.000 1.179 43 P CA 1.570 64.694 63.100 0.040 0.000 0.910 43 P CB -0.104 31.580 31.700 -0.026 0.000 0.785 44 Q N -0.624 119.142 119.800 -0.058 0.000 2.096 44 Q HA -0.187 4.153 4.340 0.000 0.000 0.208 44 Q C 2.186 178.181 176.000 -0.009 0.000 0.993 44 Q CA 1.681 57.453 55.803 -0.052 0.000 0.862 44 Q CB -1.155 27.564 28.738 -0.032 0.000 0.915 44 Q HN 0.275 nan 8.270 nan 0.000 0.416 45 I N -0.035 120.547 120.570 0.019 0.000 2.252 45 I HA -0.265 3.905 4.170 0.000 0.000 0.245 45 I C 2.258 178.443 176.117 0.114 0.000 1.102 45 I CA 0.905 62.241 61.300 0.059 0.000 1.385 45 I CB -0.493 37.543 38.000 0.059 0.000 1.064 45 I HN 0.224 nan 8.210 nan 0.000 0.414 46 A N 0.940 123.838 122.820 0.131 0.000 1.877 46 A HA -0.186 4.134 4.320 0.000 0.000 0.216 46 A C 2.440 180.170 177.584 0.244 0.000 1.186 46 A CA 2.242 54.443 52.037 0.274 0.000 0.620 46 A CB -1.142 18.001 19.000 0.239 0.000 0.822 46 A HN 0.358 nan 8.150 nan 0.000 0.443 47 V N -1.758 118.181 119.914 0.041 0.000 2.343 47 V HA -0.275 3.845 4.120 0.000 0.000 0.247 47 V C 2.268 178.454 176.094 0.153 0.000 1.051 47 V CA 2.082 64.292 62.300 -0.151 0.000 1.036 47 V CB -1.116 30.368 31.823 -0.565 0.000 0.654 47 V HN 0.514 nan 8.190 nan 0.000 0.451 48 R N 0.196 120.780 120.500 0.140 0.000 2.080 48 R HA -0.036 4.304 4.340 0.000 0.000 0.236 48 R C 2.468 178.890 176.300 0.203 0.000 1.137 48 R CA 2.125 58.330 56.100 0.173 0.000 0.943 48 R CB -0.641 29.725 30.300 0.109 0.000 0.846 48 R HN 0.480 nan 8.270 nan 0.000 0.431 49 L N 0.663 122.003 121.223 0.195 0.000 2.012 49 L HA -0.220 4.120 4.340 0.000 0.000 0.210 49 L C 2.487 179.484 176.870 0.211 0.000 1.073 49 L CA 1.297 56.256 54.840 0.199 0.000 0.748 49 L CB -0.459 41.725 42.059 0.207 0.000 0.891 49 L HN 0.217 nan 8.230 nan 0.000 0.431 50 L N -0.581 120.787 121.223 0.242 0.000 2.046 50 L HA -0.194 4.146 4.340 0.000 0.000 0.208 50 L C 2.909 179.947 176.870 0.280 0.000 1.077 50 L CA 1.130 56.114 54.840 0.240 0.000 0.747 50 L CB -0.760 41.493 42.059 0.323 0.000 0.896 50 L HN 0.242 nan 8.230 nan 0.000 0.432 51 A N -0.356 122.701 122.820 0.396 0.000 1.917 51 A HA -0.338 3.982 4.320 0.000 0.000 0.219 51 A C 2.135 179.822 177.584 0.172 0.000 1.182 51 A CA 2.311 54.519 52.037 0.285 0.000 0.633 51 A CB -0.905 18.267 19.000 0.287 0.000 0.819 51 A HN 0.557 nan 8.150 nan 0.000 0.448 52 H N -0.126 119.004 119.070 0.100 0.000 2.326 52 H HA -0.043 4.513 4.556 0.001 0.000 0.301 52 H C 1.935 177.284 175.328 0.034 0.000 1.081 52 H CA 2.024 58.105 56.048 0.056 0.000 1.334 52 H CB 0.030 29.822 29.762 0.051 0.000 1.385 52 H HN 0.250 nan 8.280 nan 0.000 0.504 53 K N 0.388 120.730 120.400 -0.097 0.000 2.057 53 K HA -0.084 4.237 4.320 0.000 0.000 0.207 53 K C 2.444 178.965 176.600 -0.133 0.000 1.049 53 K CA 1.317 57.499 56.287 -0.175 0.000 0.931 53 K CB -0.426 32.016 32.500 -0.096 0.000 0.714 53 K HN 0.432 nan 8.250 nan 0.000 0.440 54 I N 1.308 121.852 120.570 -0.043 0.000 2.454 54 I HA -0.255 3.915 4.170 0.000 0.000 0.254 54 I C 1.715 177.806 176.117 -0.044 0.000 1.156 54 I CA 1.222 62.510 61.300 -0.019 0.000 1.433 54 I CB -0.179 37.847 38.000 0.043 0.000 1.082 54 I HN 0.183 nan 8.210 nan 0.000 0.432 55 Q N -0.014 119.743 119.800 -0.071 0.000 2.280 55 Q HA 0.102 4.442 4.340 0.000 0.000 0.202 55 Q C 0.732 176.674 176.000 -0.096 0.000 0.903 55 Q CA -0.193 55.573 55.803 -0.063 0.000 0.948 55 Q CB 0.347 29.069 28.738 -0.028 0.000 1.058 55 Q HN 0.276 nan 8.270 nan 0.000 0.493 56 S N 1.106 116.720 115.700 -0.143 0.000 2.549 56 S HA 0.106 4.576 4.470 0.000 0.000 0.279 56 S C -1.732 172.835 174.600 -0.053 0.000 1.321 56 S CA -1.386 56.734 58.200 -0.134 0.000 1.054 56 S CB 0.773 63.880 63.200 -0.156 0.000 0.899 56 S HN -0.002 nan 8.310 nan 0.000 0.497 57 P HA -0.019 nan 4.420 nan 0.000 0.225 57 P C -0.364 176.942 177.300 0.011 0.000 1.148 57 P CA 0.856 63.955 63.100 -0.002 0.000 0.779 57 P CB 0.084 31.787 31.700 0.005 0.000 0.780 58 Q N -0.079 119.726 119.800 0.008 0.000 2.389 58 Q HA 0.048 4.388 4.340 0.000 0.000 0.244 58 Q C 1.261 177.299 176.000 0.062 0.000 1.056 58 Q CA -0.103 55.723 55.803 0.039 0.000 0.908 58 Q CB 0.555 29.315 28.738 0.037 0.000 1.273 58 Q HN 0.241 nan 8.270 nan 0.000 0.471 59 E N 4.004 124.256 120.200 0.087 0.000 2.086 59 E HA -0.272 4.078 4.350 0.000 0.000 0.200 59 E C 1.052 177.778 176.600 0.210 0.000 1.012 59 E CA 1.463 57.933 56.400 0.117 0.000 0.812 59 E CB 0.050 29.817 29.700 0.111 0.000 0.743 59 E HN 0.866 nan 8.360 nan 0.000 0.453 60 W N 1.292 122.581 121.300 -0.019 0.000 2.374 60 W HA -0.195 4.466 4.660 0.001 0.000 0.288 60 W C 2.019 178.518 176.519 -0.033 0.000 1.218 60 W CA 1.259 58.591 57.345 -0.021 0.000 1.245 60 W CB 0.099 29.548 29.460 -0.018 0.000 1.126 60 W HN 0.262 nan 8.180 nan 0.000 0.545 61 E N 0.229 120.414 120.200 -0.024 0.000 2.072 61 E HA -0.160 4.190 4.350 0.000 0.000 0.190 61 E C 2.300 178.795 176.600 -0.174 0.000 0.982 61 E CA 1.241 57.533 56.400 -0.180 0.000 0.803 61 E CB -0.255 29.380 29.700 -0.107 0.000 0.755 61 E HN 0.184 nan 8.360 nan 0.000 0.453 62 A N 0.659 123.429 122.820 -0.082 0.000 1.930 62 A HA -0.125 4.195 4.320 0.000 0.000 0.217 62 A C 2.025 179.574 177.584 -0.059 0.000 1.175 62 A CA 0.798 52.798 52.037 -0.062 0.000 0.627 62 A CB -0.431 18.557 19.000 -0.020 0.000 0.815 62 A HN 0.247 nan 8.150 nan 0.000 0.443 63 L N -0.109 121.094 121.223 -0.034 0.000 1.994 63 L HA -0.213 4.127 4.340 0.000 0.000 0.208 63 L C 2.705 179.478 176.870 -0.161 0.000 1.071 63 L CA 2.127 56.961 54.840 -0.011 0.000 0.745 63 L CB -1.025 41.142 42.059 0.178 0.000 0.892 63 L HN 0.473 nan 8.230 nan 0.000 0.431 64 Q N -1.376 118.176 119.800 -0.414 0.000 2.124 64 Q HA -0.186 4.155 4.340 0.000 0.000 0.202 64 Q C 2.276 178.091 176.000 -0.307 0.000 0.977 64 Q CA 1.538 57.036 55.803 -0.507 0.000 0.850 64 Q CB -0.322 27.960 28.738 -0.759 0.000 0.901 64 Q HN 0.580 nan 8.270 nan 0.000 0.429 65 A N 0.775 123.456 122.820 -0.231 0.000 1.933 65 A HA -0.165 4.156 4.320 0.000 0.000 0.218 65 A C 2.031 179.594 177.584 -0.035 0.000 1.175 65 A CA 1.101 53.054 52.037 -0.139 0.000 0.628 65 A CB -0.594 18.348 19.000 -0.096 0.000 0.814 65 A HN 0.292 nan 8.150 nan 0.000 0.444 66 L N -1.024 120.192 121.223 -0.012 0.000 2.093 66 L HA -0.132 4.208 4.340 0.000 0.000 0.208 66 L C 2.756 179.670 176.870 0.073 0.000 1.085 66 L CA 1.664 56.547 54.840 0.071 0.000 0.755 66 L CB -0.734 41.361 42.059 0.060 0.000 0.904 66 L HN 0.328 nan 8.230 nan 0.000 0.435 67 T N -0.677 113.870 114.554 -0.012 0.000 2.821 67 T HA -0.137 4.213 4.350 0.000 0.000 0.267 67 T C 1.986 176.655 174.700 -0.052 0.000 1.046 67 T CA 1.181 63.267 62.100 -0.023 0.000 1.139 67 T CB -0.107 68.677 68.868 -0.139 0.000 0.871 67 T HN 0.052 nan 8.240 nan 0.000 0.454 68 V N 1.670 121.517 119.914 -0.112 0.000 2.343 68 V HA -0.099 4.021 4.120 0.000 0.000 0.247 68 V C 2.374 178.509 176.094 0.069 0.000 1.051 68 V CA 1.255 63.508 62.300 -0.078 0.000 1.036 68 V CB -0.657 31.075 31.823 -0.151 0.000 0.654 68 V HN 0.358 nan 8.190 nan 0.000 0.451 69 L N 0.412 121.719 121.223 0.140 0.000 2.083 69 L HA -0.166 4.174 4.340 0.000 0.000 0.209 69 L C 2.330 179.365 176.870 0.276 0.000 1.083 69 L CA 2.222 57.223 54.840 0.268 0.000 0.752 69 L CB -0.731 41.560 42.059 0.387 0.000 0.899 69 L HN 0.425 nan 8.230 nan 0.000 0.433 70 E N -0.626 119.732 120.200 0.262 0.000 2.077 70 E HA -0.214 4.136 4.350 0.000 0.000 0.193 70 E C 2.101 178.828 176.600 0.211 0.000 0.989 70 E CA 1.098 57.670 56.400 0.286 0.000 0.800 70 E CB -0.161 29.687 29.700 0.246 0.000 0.746 70 E HN 0.650 nan 8.360 nan 0.000 0.452 71 A N 0.535 123.457 122.820 0.170 0.000 1.930 71 A HA -0.091 4.230 4.320 0.000 0.000 0.217 71 A C 1.549 179.133 177.584 0.000 0.000 1.175 71 A CA 0.760 52.888 52.037 0.152 0.000 0.627 71 A CB -0.607 18.520 19.000 0.211 0.000 0.815 71 A HN 0.395 nan 8.150 nan 0.000 0.443 75 N N 0.098 118.756 118.700 -0.070 0.000 2.250 75 N HA 0.092 4.833 4.740 0.000 0.000 0.190 75 N C 0.523 175.920 175.510 -0.189 0.000 1.116 75 N CA 0.519 53.498 53.050 -0.119 0.000 0.881 75 N CB 0.855 39.272 38.487 -0.118 0.000 1.006 75 N HN 0.113 nan 8.380 nan 0.000 0.491 76 C N 0.986 120.129 119.300 -0.262 0.000 2.881 76 C HA 0.457 4.917 4.460 0.000 0.000 0.290 76 C C 1.508 176.344 174.990 -0.257 0.000 1.362 76 C CA -0.704 58.142 59.018 -0.287 0.000 1.757 76 C CB -0.898 26.561 27.740 -0.468 0.000 2.265 76 C HN 0.474 nan 8.230 nan 0.000 0.600 77 G N 2.793 111.413 108.800 -0.300 0.000 2.606 77 G HA2 -0.306 3.654 3.960 0.000 0.000 0.285 77 G HA3 -0.306 3.654 3.960 0.000 0.000 0.285 77 G C 1.181 175.646 174.900 -0.724 0.000 1.311 77 G CA 0.540 45.402 45.100 -0.398 0.000 0.922 77 G HN 0.530 nan 8.290 nan 0.000 0.559 78 R N 1.090 121.339 120.500 -0.417 0.000 2.105 78 R HA -0.166 4.174 4.340 0.000 0.000 0.239 78 R C 2.458 178.638 176.300 -0.200 0.000 1.135 78 R CA 2.101 58.040 56.100 -0.269 0.000 0.967 78 R CB -0.737 29.512 30.300 -0.086 0.000 0.861 78 R HN 0.870 nan 8.270 nan 0.000 0.442 79 R N -0.485 119.916 120.500 -0.165 0.000 2.152 79 R HA -0.108 4.232 4.340 0.000 0.000 0.232 79 R C 1.929 178.167 176.300 -0.104 0.000 1.117 79 R CA 1.424 57.457 56.100 -0.111 0.000 0.981 79 R CB -0.694 29.555 30.300 -0.085 0.000 0.870 79 R HN 0.266 nan 8.270 nan 0.000 0.451 80 F N 1.818 121.594 119.950 -0.290 0.000 2.219 80 F HA 0.013 4.540 4.527 0.000 0.000 0.294 80 F C 2.143 177.823 175.800 -0.199 0.000 1.086 80 F CA 1.057 58.901 58.000 -0.260 0.000 1.330 80 F CB -0.123 38.711 39.000 -0.277 0.000 1.047 80 F HN -0.065 nan 8.300 nan 0.000 0.495 81 H N 0.486 119.469 119.070 -0.145 0.000 2.319 81 H HA -0.165 4.391 4.556 0.000 0.000 0.297 81 H C 2.018 177.153 175.328 -0.323 0.000 1.097 81 H CA 1.586 57.472 56.048 -0.270 0.000 1.285 81 H CB -1.093 28.570 29.762 -0.166 0.000 1.368 81 H HN 0.285 nan 8.280 nan 0.000 0.495 82 N N 0.995 119.623 118.700 -0.120 0.000 2.094 82 N HA -0.135 4.605 4.740 0.000 0.000 0.191 82 N C 1.758 177.135 175.510 -0.221 0.000 1.023 82 N CA 0.981 53.942 53.050 -0.148 0.000 0.857 82 N CB -0.040 38.377 38.487 -0.115 0.000 1.013 82 N HN 0.448 nan 8.380 nan 0.000 0.426 83 E N 0.655 120.659 120.200 -0.325 0.000 2.072 83 E HA -0.039 4.311 4.350 0.000 0.000 0.191 83 E C 2.196 178.531 176.600 -0.442 0.000 0.985 83 E CA 0.387 56.560 56.400 -0.378 0.000 0.801 83 E CB -0.377 29.031 29.700 -0.487 0.000 0.750 83 E HN 0.143 nan 8.360 nan 0.000 0.452 84 V N 0.750 120.288 119.914 -0.625 0.000 2.626 84 V HA -0.103 4.017 4.120 0.000 0.000 0.252 84 V C 2.036 178.034 176.094 -0.160 0.000 1.067 84 V CA 1.661 63.646 62.300 -0.525 0.000 1.081 84 V CB -0.679 30.707 31.823 -0.728 0.000 0.686 84 V HN 0.276 nan 8.190 nan 0.000 0.468 85 G N 0.166 108.836 108.800 -0.216 0.000 3.234 85 G HA2 0.015 3.975 3.960 0.000 0.000 0.221 85 G HA3 0.015 3.975 3.960 0.000 0.000 0.221 85 G C 0.460 175.232 174.900 -0.214 0.000 1.229 85 G CA -0.101 44.898 45.100 -0.169 0.000 0.909 85 G HN 0.424 nan 8.290 nan 0.000 0.510 86 K N -0.467 119.839 120.400 -0.157 0.000 2.259 86 K HA 0.399 4.719 4.320 0.000 0.000 0.252 86 K C 0.044 176.587 176.600 -0.096 0.000 0.936 86 K CA -1.015 55.155 56.287 -0.195 0.000 0.810 86 K CB 1.533 33.982 32.500 -0.086 0.000 1.143 86 K HN -0.068 nan 8.250 nan 0.000 0.427 87 F N 1.470 121.450 119.950 0.050 0.000 2.202 87 F HA -0.131 4.396 4.527 0.000 0.000 0.301 87 F C 2.104 177.928 175.800 0.039 0.000 1.082 87 F CA 1.139 59.161 58.000 0.037 0.000 1.313 87 F CB -0.395 38.619 39.000 0.023 0.000 1.024 87 F HN 0.541 nan 8.300 nan 0.000 0.495 88 R N -0.997 119.628 120.500 0.209 0.000 2.119 88 R HA -0.235 4.105 4.340 0.000 0.000 0.246 88 R C 2.102 178.507 176.300 0.175 0.000 1.146 88 R CA 2.096 58.290 56.100 0.156 0.000 0.962 88 R CB -0.667 29.703 30.300 0.116 0.000 0.863 88 R HN 0.335 nan 8.270 nan 0.000 0.442 89 F N 0.200 120.165 119.950 0.024 0.000 2.274 89 F HA 0.121 4.649 4.527 0.000 0.000 0.288 89 F C 1.681 177.515 175.800 0.057 0.000 1.069 89 F CA 0.659 58.671 58.000 0.019 0.000 1.343 89 F CB -0.199 38.778 39.000 -0.040 0.000 1.089 89 F HN -0.153 nan 8.300 nan 0.000 0.517 90 L N 0.674 121.909 121.223 0.019 0.000 2.043 90 L HA -0.314 4.026 4.340 0.000 0.000 0.212 90 L C 2.141 178.965 176.870 -0.077 0.000 1.075 90 L CA 1.553 56.375 54.840 -0.030 0.000 0.752 90 L CB -1.072 41.077 42.059 0.151 0.000 0.891 90 L HN 0.202 nan 8.230 nan 0.000 0.432 91 N N -0.164 118.534 118.700 -0.002 0.000 2.205 91 N HA -0.179 4.561 4.740 0.000 0.000 0.186 91 N C 1.714 177.119 175.510 -0.175 0.000 1.015 91 N CA 1.068 54.074 53.050 -0.074 0.000 0.862 91 N CB -0.214 38.253 38.487 -0.033 0.000 0.986 91 N HN 0.387 nan 8.380 nan 0.000 0.429 92 E N 0.642 120.722 120.200 -0.199 0.000 2.150 92 E HA -0.034 4.316 4.350 0.000 0.000 0.193 92 E C 2.141 178.594 176.600 -0.244 0.000 0.985 92 E CA 0.324 56.596 56.400 -0.214 0.000 0.814 92 E CB -0.130 29.440 29.700 -0.216 0.000 0.752 92 E HN 0.436 nan 8.360 nan 0.000 0.466 93 L N 0.166 121.206 121.223 -0.305 0.000 2.162 93 L HA 0.002 4.342 4.340 0.000 0.000 0.205 93 L C 2.463 179.254 176.870 -0.132 0.000 1.086 93 L CA 0.446 55.163 54.840 -0.205 0.000 0.778 93 L CB -0.256 41.694 42.059 -0.181 0.000 0.928 93 L HN 0.062 nan 8.230 nan 0.000 0.446 94 I N 0.206 120.689 120.570 -0.144 0.000 2.179 94 I HA -0.311 3.859 4.170 0.000 0.000 0.242 94 I C 2.372 178.363 176.117 -0.209 0.000 1.088 94 I CA 1.455 62.669 61.300 -0.142 0.000 1.357 94 I CB -0.291 37.614 38.000 -0.158 0.000 1.051 94 I HN 0.216 nan 8.210 nan 0.000 0.409 95 K N 0.320 120.528 120.400 -0.319 0.000 2.281 95 K HA -0.138 4.182 4.320 0.000 0.000 0.203 95 K C 1.917 178.464 176.600 -0.088 0.000 1.046 95 K CA 1.059 57.147 56.287 -0.332 0.000 0.938 95 K CB -0.146 32.177 32.500 -0.294 0.000 0.737 95 K HN 0.225 nan 8.250 nan 0.000 0.458 96 V N 0.680 120.547 119.914 -0.077 0.000 2.591 96 V HA -0.144 3.976 4.120 0.000 0.000 0.249 96 V C 2.030 178.122 176.094 -0.004 0.000 1.053 96 V CA 1.557 63.840 62.300 -0.027 0.000 1.068 96 V CB 0.083 31.885 31.823 -0.034 0.000 0.689 96 V HN 0.253 nan 8.190 nan 0.000 0.462 97 V N -3.677 116.230 119.914 -0.011 0.000 3.621 97 V HA 0.281 4.402 4.120 0.000 0.000 0.263 97 V C 1.113 177.223 176.094 0.027 0.000 1.272 97 V CA 0.405 62.709 62.300 0.007 0.000 1.080 97 V CB 0.413 32.237 31.823 0.002 0.000 0.816 97 V HN 0.306 nan 8.190 nan 0.000 0.451 98 S N 2.122 117.846 115.700 0.040 0.000 2.455 98 S HA 0.343 4.814 4.470 0.000 0.000 0.278 98 S C -1.163 173.529 174.600 0.153 0.000 1.216 98 S CA -0.805 57.461 58.200 0.110 0.000 1.055 98 S CB 1.062 64.364 63.200 0.170 0.000 0.939 98 S HN 0.302 nan 8.310 nan 0.000 0.494 99 P HA -0.118 nan 4.420 nan 0.000 0.219 99 P C 1.234 178.568 177.300 0.056 0.000 1.146 99 P CA 0.867 64.005 63.100 0.063 0.000 0.808 99 P CB 0.163 31.883 31.700 0.032 0.000 0.779 100 K N -1.547 118.896 120.400 0.072 0.000 2.057 100 K HA -0.173 4.147 4.320 0.000 0.000 0.207 100 K C 1.120 177.612 176.600 -0.179 0.000 1.049 100 K CA 1.472 57.710 56.287 -0.082 0.000 0.931 100 K CB -0.215 32.184 32.500 -0.169 0.000 0.714 100 K HN 0.093 nan 8.250 nan 0.000 0.440 101 Y N -0.007 120.290 120.300 -0.005 0.000 2.858 101 Y HA 0.119 4.670 4.550 0.000 0.000 0.196 101 Y C 1.852 177.751 175.900 -0.001 0.000 0.925 101 Y CA 0.021 58.119 58.100 -0.003 0.000 1.172 101 Y CB -0.343 38.116 38.460 -0.003 0.000 1.050 101 Y HN -0.220 nan 8.280 nan 0.000 0.460 102 L N 0.235 121.587 121.223 0.215 0.000 2.567 102 L HA 0.180 4.521 4.340 0.000 0.000 0.225 102 L C 2.251 179.166 176.870 0.074 0.000 1.119 102 L CA 0.579 55.481 54.840 0.103 0.000 0.871 102 L CB -0.933 41.169 42.059 0.072 0.000 1.036 102 L HN 0.591 nan 8.230 nan 0.000 0.459 103 G N 0.652 109.506 108.800 0.091 0.000 2.556 103 G HA2 -0.292 3.668 3.960 0.000 0.000 0.220 103 G HA3 -0.292 3.668 3.960 0.000 0.000 0.220 103 G C 1.041 175.965 174.900 0.039 0.000 1.156 103 G CA 1.040 46.176 45.100 0.060 0.000 0.766 103 G HN 0.342 nan 8.290 nan 0.000 0.583 104 D N -0.071 120.350 120.400 0.036 0.000 2.371 104 D HA 0.052 4.692 4.640 0.000 0.000 0.234 104 D C 2.276 178.588 176.300 0.020 0.000 1.049 104 D CA 0.386 54.400 54.000 0.022 0.000 0.907 104 D CB 0.198 41.007 40.800 0.015 0.000 0.891 104 D HN 0.412 nan 8.370 nan 0.000 0.531 105 R N -0.525 119.990 120.500 0.024 0.000 2.350 105 R HA 0.137 4.478 4.340 0.000 0.000 0.199 105 R C 0.739 177.051 176.300 0.021 0.000 0.876 105 R CA -0.073 56.040 56.100 0.021 0.000 1.062 105 R CB 0.638 30.952 30.300 0.023 0.000 1.263 105 R HN -0.087 nan 8.270 nan 0.000 0.641 106 V N 2.804 122.732 119.914 0.023 0.000 2.999 106 V HA -0.047 4.073 4.120 0.000 0.000 0.307 106 V C 0.802 176.908 176.094 0.021 0.000 1.084 106 V CA -0.063 62.250 62.300 0.021 0.000 1.155 106 V CB 1.263 33.098 31.823 0.020 0.000 0.975 106 V HN 0.387 nan 8.190 nan 0.000 0.490 107 S N 2.496 118.210 115.700 0.024 0.000 2.617 107 S HA 0.235 4.705 4.470 0.000 0.000 0.269 107 S C 0.792 175.406 174.600 0.024 0.000 1.292 107 S CA -0.595 57.620 58.200 0.025 0.000 1.010 107 S CB 1.145 64.364 63.200 0.032 0.000 0.944 107 S HN 0.672 nan 8.310 nan 0.000 0.536 108 E N 1.684 121.897 120.200 0.022 0.000 2.153 108 E HA -0.119 4.232 4.350 0.000 0.000 0.194 108 E C 1.679 178.294 176.600 0.026 0.000 0.988 108 E CA 1.144 57.556 56.400 0.020 0.000 0.811 108 E CB -0.267 29.443 29.700 0.016 0.000 0.746 108 E HN 0.706 nan 8.360 nan 0.000 0.466 109 K N 0.392 120.812 120.400 0.033 0.000 1.985 109 K HA -0.099 4.222 4.320 0.000 0.000 0.210 109 K C 2.285 178.911 176.600 0.044 0.000 1.047 109 K CA 1.407 57.720 56.287 0.043 0.000 0.932 109 K CB -0.250 32.285 32.500 0.058 0.000 0.716 109 K HN -0.043 nan 8.250 nan 0.000 0.439 110 V N 2.188 122.128 119.914 0.043 0.000 2.295 110 V HA -0.278 3.842 4.120 0.000 0.000 0.246 110 V C 2.443 178.551 176.094 0.023 0.000 1.049 110 V CA 1.798 64.119 62.300 0.036 0.000 1.024 110 V CB -0.506 31.336 31.823 0.032 0.000 0.648 110 V HN 0.380 nan 8.190 nan 0.000 0.447 111 K N 0.658 121.070 120.400 0.020 0.000 1.991 111 K HA -0.260 4.060 4.320 0.000 0.000 0.212 111 K C 2.341 178.948 176.600 0.013 0.000 1.049 111 K CA 2.448 58.743 56.287 0.014 0.000 0.932 111 K CB -0.567 31.942 32.500 0.015 0.000 0.717 111 K HN 0.652 nan 8.250 nan 0.000 0.441 112 T N -0.669 113.895 114.554 0.017 0.000 2.720 112 T HA -0.170 4.180 4.350 0.000 0.000 0.268 112 T C 1.932 176.638 174.700 0.010 0.000 1.037 112 T CA 1.608 63.718 62.100 0.017 0.000 1.144 112 T CB -0.238 68.642 68.868 0.021 0.000 0.864 112 T HN 0.188 nan 8.240 nan 0.000 0.444 113 K N 1.295 121.703 120.400 0.013 0.000 2.009 113 K HA -0.028 4.292 4.320 0.000 0.000 0.210 113 K C 2.186 178.765 176.600 -0.035 0.000 1.049 113 K CA 1.692 57.981 56.287 0.005 0.000 0.929 113 K CB -1.140 31.376 32.500 0.028 0.000 0.714 113 K HN 0.337 nan 8.250 nan 0.000 0.440 114 V N 0.983 120.881 119.914 -0.027 0.000 2.287 114 V HA -0.261 3.859 4.120 0.000 0.000 0.248 114 V C 2.328 178.364 176.094 -0.097 0.000 1.053 114 V CA 2.143 64.408 62.300 -0.059 0.000 1.027 114 V CB -0.417 31.392 31.823 -0.024 0.000 0.646 114 V HN 0.308 nan 8.190 nan 0.000 0.447 115 I N -0.193 120.360 120.570 -0.030 0.000 2.252 115 I HA -0.244 3.927 4.170 0.000 0.000 0.245 115 I C 2.614 178.720 176.117 -0.019 0.000 1.102 115 I CA 1.838 63.154 61.300 0.027 0.000 1.385 115 I CB -0.389 37.654 38.000 0.072 0.000 1.064 115 I HN 0.422 nan 8.210 nan 0.000 0.414 116 E N 1.475 121.651 120.200 -0.040 0.000 2.070 116 E HA -0.247 4.103 4.350 0.000 0.000 0.197 116 E C 2.336 178.803 176.600 -0.221 0.000 1.004 116 E CA 1.458 57.830 56.400 -0.046 0.000 0.805 116 E CB -0.063 29.619 29.700 -0.029 0.000 0.744 116 E HN 0.459 nan 8.360 nan 0.000 0.451 117 L N 0.455 121.445 121.223 -0.388 0.000 2.017 117 L HA -0.200 4.140 4.340 0.000 0.000 0.208 117 L C 2.720 178.770 176.870 -1.366 0.000 1.073 117 L CA 0.878 55.185 54.840 -0.888 0.000 0.745 117 L CB -0.446 41.072 42.059 -0.902 0.000 0.894 117 L HN 0.249 nan 8.230 nan 0.000 0.432 118 L N -1.423 119.295 121.223 -0.841 0.000 1.989 118 L HA -0.291 4.050 4.340 0.000 0.000 0.211 118 L C 2.711 179.331 176.870 -0.417 0.000 1.071 118 L CA 1.414 55.976 54.840 -0.463 0.000 0.749 118 L CB -0.736 41.283 42.059 -0.066 0.000 0.890 118 L HN 0.225 nan 8.230 nan 0.000 0.431 119 Y N 0.789 120.689 120.300 -0.667 0.000 2.128 119 Y HA -0.287 4.263 4.550 0.000 0.000 0.284 119 Y C 2.796 178.419 175.900 -0.461 0.000 1.154 119 Y CA 1.467 59.059 58.100 -0.847 0.000 1.149 119 Y CB -0.589 37.522 38.460 -0.582 0.000 0.976 119 Y HN 0.095 nan 8.280 nan 0.000 0.505 120 S N -0.504 114.904 115.700 -0.485 0.000 2.370 120 S HA -0.214 4.256 4.470 0.000 0.000 0.226 120 S C 1.696 176.189 174.600 -0.177 0.000 1.033 120 S CA 1.451 59.404 58.200 -0.411 0.000 1.011 120 S CB -0.619 62.382 63.200 -0.332 0.000 0.852 120 S HN 0.630 nan 8.310 nan 0.000 0.457 121 W N 2.514 123.710 121.300 -0.172 0.000 2.402 121 W HA 0.074 4.734 4.660 0.001 0.000 0.286 121 W C 1.793 178.218 176.519 -0.157 0.000 1.221 121 W CA 0.781 58.038 57.345 -0.147 0.000 1.257 121 W CB -1.992 27.412 29.460 -0.093 0.000 1.120 121 W HN 0.325 nan 8.180 nan 0.000 0.551 125 L N 1.431 122.625 121.223 -0.049 0.000 2.825 125 L HA 0.432 4.772 4.340 0.000 0.000 0.236 125 L C -2.103 174.743 176.870 -0.040 0.000 1.301 125 L CA -1.435 53.360 54.840 -0.076 0.000 0.977 125 L CB 0.866 42.839 42.059 -0.143 0.000 1.300 125 L HN 0.010 nan 8.230 nan 0.000 0.486 126 P HA -0.198 nan 4.420 nan 0.000 0.220 126 P C 1.181 178.473 177.300 -0.014 0.000 1.144 126 P CA 1.056 64.148 63.100 -0.013 0.000 0.800 126 P CB 0.305 32.002 31.700 -0.006 0.000 0.772 127 E N -0.262 119.925 120.200 -0.022 0.000 2.106 127 E HA -0.126 4.224 4.350 0.000 0.000 0.192 127 E C 0.466 177.046 176.600 -0.034 0.000 0.984 127 E CA 0.745 57.131 56.400 -0.023 0.000 0.806 127 E CB -0.778 28.909 29.700 -0.022 0.000 0.750 127 E HN 0.172 nan 8.360 nan 0.000 0.458 128 E N 1.076 121.247 120.200 -0.048 0.000 1.802 128 E HA 0.155 4.506 4.350 0.000 0.000 0.265 128 E C 0.568 177.136 176.600 -0.054 0.000 1.168 128 E CA 0.276 56.637 56.400 -0.066 0.000 1.033 128 E CB 0.894 30.542 29.700 -0.086 0.000 1.095 128 E HN 0.379 nan 8.360 nan 0.000 0.436 129 A N 3.554 126.346 122.820 -0.046 0.000 1.948 129 A HA -0.257 4.063 4.320 0.000 0.000 0.220 129 A C 1.949 179.513 177.584 -0.033 0.000 1.177 129 A CA 1.365 53.387 52.037 -0.025 0.000 0.636 129 A CB -0.115 18.884 19.000 -0.001 0.000 0.815 129 A HN 0.358 nan 8.150 nan 0.000 0.449 130 K N -0.516 119.813 120.400 -0.118 0.000 2.152 130 K HA -0.075 4.245 4.320 0.000 0.000 0.206 130 K C 1.731 178.287 176.600 -0.074 0.000 1.048 130 K CA 1.389 57.536 56.287 -0.233 0.000 0.933 130 K CB -0.369 31.686 32.500 -0.741 0.000 0.721 130 K HN 0.585 nan 8.250 nan 0.000 0.447 131 I N 1.219 121.768 120.570 -0.036 0.000 2.252 131 I HA -0.271 3.899 4.170 0.000 0.000 0.245 131 I C 2.151 178.320 176.117 0.087 0.000 1.102 131 I CA 1.300 62.645 61.300 0.075 0.000 1.385 131 I CB -0.188 37.876 38.000 0.106 0.000 1.064 131 I HN 0.144 nan 8.210 nan 0.000 0.414 132 K N 0.622 121.024 120.400 0.002 0.000 2.025 132 K HA -0.165 4.155 4.320 0.000 0.000 0.207 132 K C 1.716 178.214 176.600 -0.169 0.000 1.049 132 K CA 1.446 57.653 56.287 -0.134 0.000 0.933 132 K CB -0.187 32.191 32.500 -0.203 0.000 0.714 132 K HN 0.279 nan 8.250 nan 0.000 0.438 133 D N 0.892 121.299 120.400 0.011 0.000 2.123 133 D HA -0.156 4.484 4.640 0.000 0.000 0.196 133 D C 1.877 178.291 176.300 0.190 0.000 0.992 133 D CA 1.311 55.395 54.000 0.140 0.000 0.833 133 D CB -0.166 40.788 40.800 0.258 0.000 0.954 133 D HN 0.199 nan 8.370 nan 0.000 0.455 134 A N 0.515 123.475 122.820 0.233 0.000 1.858 134 A HA -0.238 4.082 4.320 0.000 0.000 0.216 134 A C 2.234 179.933 177.584 0.191 0.000 1.190 134 A CA 1.419 53.592 52.037 0.226 0.000 0.617 134 A CB -1.148 17.998 19.000 0.243 0.000 0.827 134 A HN 0.300 nan 8.150 nan 0.000 0.443 135 Y N 0.768 121.114 120.300 0.076 0.000 2.145 135 Y HA -0.133 4.417 4.550 0.000 0.000 0.286 135 Y C 1.557 177.549 175.900 0.153 0.000 1.145 135 Y CA 1.333 59.483 58.100 0.083 0.000 1.148 135 Y CB -0.782 37.724 38.460 0.077 0.000 0.981 135 Y HN 0.509 nan 8.280 nan 0.000 0.507 139 K N 0.977 121.247 120.400 -0.216 0.000 2.044 139 K HA 0.010 4.330 4.320 0.000 0.000 0.204 139 K C 1.828 178.357 176.600 -0.119 0.000 1.045 139 K CA 0.994 57.159 56.287 -0.203 0.000 0.951 139 K CB -0.042 32.293 32.500 -0.276 0.000 0.738 139 K HN 0.084 nan 8.250 nan 0.000 0.443 140 R N 1.233 121.675 120.500 -0.096 0.000 2.211 140 R HA -0.155 4.185 4.340 0.000 0.000 0.240 140 R C 1.217 177.489 176.300 -0.045 0.000 1.144 140 R CA 1.342 57.404 56.100 -0.063 0.000 0.992 140 R CB 0.147 30.422 30.300 -0.042 0.000 0.869 140 R HN 0.237 nan 8.270 nan 0.000 0.462 141 Q N -1.124 118.650 119.800 -0.044 0.000 2.247 141 Q HA 0.123 4.463 4.340 0.000 0.000 0.204 141 Q C 0.918 176.900 176.000 -0.030 0.000 0.872 141 Q CA 0.670 56.457 55.803 -0.027 0.000 0.951 141 Q CB 1.360 30.091 28.738 -0.010 0.000 1.099 141 Q HN 0.584 nan 8.270 nan 0.000 0.501 142 G N 1.470 110.242 108.800 -0.047 0.000 2.168 142 G HA2 -0.316 3.644 3.960 0.000 0.000 0.263 142 G HA3 -0.316 3.644 3.960 0.000 0.000 0.263 142 G C 0.954 175.829 174.900 -0.041 0.000 0.977 142 G CA 0.632 45.705 45.100 -0.044 0.000 0.659 142 G HN 0.439 nan 8.290 nan 0.000 0.533 143 I N -0.390 120.154 120.570 -0.044 0.000 2.315 143 I HA -0.013 4.157 4.170 0.000 0.000 0.248 143 I C 0.879 176.967 176.117 -0.048 0.000 1.117 143 I CA 1.107 62.387 61.300 -0.034 0.000 1.404 143 I CB -0.025 37.959 38.000 -0.027 0.000 1.071 143 I HN 0.088 nan 8.210 nan 0.000 0.419 144 V N 1.329 121.192 119.914 -0.086 0.000 2.378 144 V HA 0.146 4.266 4.120 0.000 0.000 0.288 144 V C 0.613 176.647 176.094 -0.100 0.000 1.016 144 V CA -0.492 61.749 62.300 -0.097 0.000 0.840 144 V CB 1.447 33.169 31.823 -0.168 0.000 0.994 144 V HN 0.206 nan 8.190 nan 0.000 0.431 145 Q N 2.450 122.209 119.800 -0.069 0.000 2.172 145 Q HA 0.031 4.371 4.340 0.000 0.000 0.200 145 Q C 0.654 176.612 176.000 -0.070 0.000 0.964 145 Q CA 1.192 56.959 55.803 -0.061 0.000 0.855 145 Q CB 0.400 29.114 28.738 -0.041 0.000 0.918 145 Q HN 0.899 nan 8.270 nan 0.000 0.444 146 S N -0.976 114.677 115.700 -0.078 0.000 2.595 146 S HA 0.167 4.637 4.470 0.000 0.000 0.270 146 S C -1.651 172.880 174.600 -0.116 0.000 1.145 146 S CA -1.211 56.939 58.200 -0.084 0.000 0.825 146 S CB 1.176 64.343 63.200 -0.056 0.000 1.107 146 S HN -0.044 nan 8.310 nan 0.000 0.461 147 D N 3.280 123.583 120.400 -0.162 0.000 2.487 147 D HA 0.285 4.925 4.640 0.000 0.000 0.243 147 D C -1.793 174.360 176.300 -0.246 0.000 1.154 147 D CA 0.094 53.865 54.000 -0.381 0.000 0.876 147 D CB 0.414 40.940 40.800 -0.457 0.000 1.161 147 D HN 0.447 nan 8.370 nan 0.000 0.478 148 P HA 0.291 nan 4.420 nan 0.000 0.279 148 P C -2.633 174.718 177.300 0.084 0.000 1.252 148 P CA -1.349 61.732 63.100 -0.031 0.000 0.811 148 P CB 0.558 32.264 31.700 0.010 0.000 1.035 149 P HA 0.334 nan 4.420 nan 0.000 0.277 149 P C -0.389 176.974 177.300 0.105 0.000 1.240 149 P CA -0.174 62.986 63.100 0.100 0.000 0.798 149 P CB 0.917 32.652 31.700 0.058 0.000 0.979 150 I N -1.564 119.061 120.570 0.092 0.000 2.934 150 I HA 0.637 4.808 4.170 0.000 0.000 0.306 150 I C -2.717 173.416 176.117 0.026 0.000 1.110 150 I CA -3.161 58.171 61.300 0.053 0.000 1.019 150 I CB 1.263 39.276 38.000 0.023 0.000 1.227 150 I HN 0.058 nan 8.210 nan 0.000 0.434 151 P HA 0.166 nan 4.420 nan 0.000 0.266 151 P C -0.595 176.708 177.300 0.006 0.000 1.195 151 P CA -0.277 62.833 63.100 0.017 0.000 0.768 151 P CB 0.671 32.385 31.700 0.023 0.000 0.838 152 V N 3.532 123.449 119.914 0.006 0.000 2.529 152 V HA 0.104 4.224 4.120 0.000 0.000 0.292 152 V C 0.371 176.463 176.094 -0.004 0.000 1.028 152 V CA 0.804 63.103 62.300 -0.001 0.000 1.074 152 V CB 0.341 32.165 31.823 0.001 0.000 0.958 152 V HN 0.621 nan 8.190 nan 0.000 0.481 153 D N 4.110 124.505 120.400 -0.010 0.000 2.323 153 D HA 0.269 4.909 4.640 0.000 0.000 0.242 153 D C 0.856 177.149 176.300 -0.012 0.000 1.347 153 D CA -0.615 53.380 54.000 -0.007 0.000 0.988 153 D CB 1.031 41.830 40.800 -0.001 0.000 1.314 153 D HN 0.389 nan 8.370 nan 0.000 0.564 154 R N 0.516 121.010 120.500 -0.010 0.000 2.341 154 R HA -0.041 4.299 4.340 0.000 0.000 0.213 154 R C 1.766 178.060 176.300 -0.010 0.000 1.082 154 R CA 1.521 57.614 56.100 -0.011 0.000 1.017 154 R CB -0.009 30.285 30.300 -0.009 0.000 0.860 154 R HN 0.440 nan 8.270 nan 0.000 0.473 155 T N -1.815 112.735 114.554 -0.007 0.000 3.113 155 T HA 0.061 4.412 4.350 0.000 0.000 0.256 155 T C 1.331 176.028 174.700 -0.005 0.000 1.131 155 T CA 0.285 62.383 62.100 -0.003 0.000 1.074 155 T CB -0.001 68.870 68.868 0.004 0.000 0.944 155 T HN 0.143 nan 8.240 nan 0.000 0.516 156 L N 1.787 123.002 121.223 -0.013 0.000 2.855 156 L HA 0.288 4.629 4.340 0.000 0.000 0.257 156 L C 0.293 177.144 176.870 -0.032 0.000 1.206 156 L CA -0.160 54.665 54.840 -0.025 0.000 1.042 156 L CB -1.348 40.682 42.059 -0.049 0.000 1.321 156 L HN 0.373 nan 8.230 nan 0.000 0.417 157 I N 0.000 120.558 120.570 -0.020 0.000 2.984 157 I HA 0.000 4.170 4.170 0.000 0.000 0.288 157 I CA 0.000 61.289 61.300 -0.017 0.000 1.566 157 I CB 0.000 37.989 38.000 -0.018 0.000 1.214 157 I HN 0.000 nan 8.210 nan 0.000 0.494